| 1313202-51-5

• 分子结构分类: 有机化合物 - 苯类化合物
• CAS: 1313202-51-5
• 化学式: C₁₀H₄F₆N₂*C₁₂H₂₄O₆
• 分子量: 530.465
• InChiKey: GPMWCLGBMVIHQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.94
• 重原子数：
  36.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  107.42
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  18-冠醚-6 、 1,3,4,5,6,8-hexafluoro-2,7-diaminonaphthalene 以 甲基叔丁基醚 为溶剂， 反应 1.0h， 以58%的产率得到
  参考文献：
  名称：

  Supramolecular 1D assemblies of polyfluorinated arylenediamines and 18-crown-6

  摘要：

  18-冠醚和芳基二胺分子交替形成的棒状（一维组合体）是 18-冠醚-6与四氟-1,4-和-1,3-苯二胺、六氟-2,6-和-2,7-萘二胺分子化合物晶体超分子结构的主题。组装体中的分子主要通过冠醚氧原子和多氟烯烃氨基氢原子之间的氢键进行排列。氨基的相互排列和芳香族框架的大小对晶体超分子结构的影响是显而易见的。对位芳香族二胺和假对位芳香族二胺的结晶一维集合体的特定熔热高于元对位芳香族二胺和假元对位芳香族二胺的结晶一维集合体的特定熔热；具有较高熔热的同系物可选择性地从异构苯二胺或萘二胺混合物的溶液中结晶出来。

  DOI：

  10.1007/s11172-010-0090-7

文献信息

• Design of zigzag-like supramolecular 1D assemblies of polyfluorinated meta-arylenediamines and 18-crown-6
  作者：Tamara A. Vaganova、Soltan Z. Kusov、Inna K. Shundrina、Yurij V. Gatilov、Evgenij V. Malykhin

  DOI：10.1016/j.molstruc.2011.03.067

  日期：2011.5

  According to the X-ray crystal data, 1D assemblies formed by alternate arylenediamine and crown ether molecules are the motif of the supramolecular architecture of crystal associates of 18-crown-6 and polyfluorinated rneta-arylenediamines, i.e. 2,4,5-trifluoro-, tetrafluoro-, 2,5,6-trifluoro-4-trifluoromethyl-, 2,5-difluoro-4,6-bis(trifluoromethyl)-1,3-phenylenediamines, and hexafluoro-2,7-naphthylenediamine. Molecules in the assemblies are coordinated by means of the hydrogen bond between the oxygen atoms of the crown ether and the hydrogen atoms of the polyfluoroarene amino groups. Due to the mutual meta-location of amino groups in a rigid aromatic framework, the molecules of the each component are arranged in a zigzag line along the rod axis. The zigzag arrangement of components in the 1D assemblies and the supramolecular architecture of co-crystals persist when the aromatic framework size increases and when one or two bulky CF3 groups are incorporated into ortho-positions to the amino groups. Using differential scanning calorimetry (DSC), specific melting heats of co-crystals have been determined, which trend towards a decrease with an increase of the 1D assembly unit lengths. (C) 2011 Elsevier B.V. All rights reserved.